Molecule card · MolClass #19672

1183

1183: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19672
InChIKey: GGSMNICSNHFDOA-KXIUCKCTSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C3CCCN3(C(=O)C(N)C2CCCCC2)
Standard InChI: InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1[CH]NCC2CCCCC2)CC3CCCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.792; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1183